Recherche - Archive ouverte HAL

95 résultats

	Pour les 95 documents Envoyer sur ORCID RSS ATOM Exporter BibTeX XML-TEI CSV RTF EndNote PDF HTML Export avancé	Page : Page précédente 1 2 3 4 Page suivante	triés par Pertinence Auteur A→Z Auteur Z→A Titre A→Z Titre Z→A Date de publication croissante Date de publication décroissante Date de dépôt croissante Date de dépôt décroissante

		Molecular features and toxicological properties of four common pesticides, acetamiprid, deltamethrin, chlorpyriphos and fipronil Emiliane Taillebois , Zakaria Alamiddine , Christine Brazier , Jérôme Graton , Adele D. Laurent , et al. Bioorganic and Medicinal Chemistry, 2015, 23 (7), pp.1540-1550. ⟨10.1016/j.bmc.2015.02.006⟩ Article dans une revue hal-01389010v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Determining the most promising anchors for CuSCN: ab initio insights towards p-type DSSCs Kathy J. Chen , Adele D. Laurent , Florent Boucher , Fabrice Odobel , Denis Jacquemin Journal of Materials Chemistry A, 2016, 4 (6), pp.2217-2227. ⟨10.1039/c5ta10421a⟩ Article dans une revue hal-01388996v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		First computational step towards the understanding of the antioxidant activity of the Phycocyanobilin:Ferredoxin Oxidoreductase in complex with biliverdin IX alpha Jose P. Ceron-Carrasco , Denis Jacquemin , Adele D. Laurent Computational and Theoretical Chemistry, 2016, 1077 (SI), pp.58-64. ⟨10.1016/j.comptc.2015.10.018⟩ Article dans une revue hal-01388994v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		ESIPT or not ESIPT? Revisiting recent results on 2,1,3-benzothiadiazole under the TD-DFT light Adele D. Laurent , Ymene Houari , Pedro H. P. R. Carvalho , Brenno A. D. Neto , Denis Jacquemin RSC Advances, 2014, 4 (27), pp.14189-14192. ⟨10.1039/c4ra00991f⟩ Article dans une revue hal-01389022v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Exploiting Light Interferences to Generate Micrometer‐High Superstructures from Monomeric Azo Materials with Extensive Orientational Mobility Florent Rodriguez , Joachim Jelken , Nicolas Delpouve , Adèle Laurent , Bertrand Garnier , et al. Advanced Optical Materials, 2021, pp.2100525. ⟨10.1002/adom.202100525⟩ Article dans une revue hal-03266377v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Investigation of Phospholipase Cγ1 Interaction with SLP76 Using Molecular Modeling Methods for Identifying Novel Inhibitors Neha Tripathi , Iyanar Vetrivel , Stéphane Téletchéa , Mickael Jean , Patrick Legembre , et al. International Journal of Molecular Sciences, 2019, 20 (19), pp.E4721. ⟨10.3390/ijms20194721⟩ Article dans une revue hal-02307452v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Spectral properties of self-assembled squaraine-tetralactam: a theoretical assessment Denis Jacquemin , Eric A. Perpete , Adele D. Laurent , Xavier Assfeld , Carlo Adamo Physical Chemistry Chemical Physics, 2009, 11 (8), pp.1258-1262. ⟨10.1039/b817720a⟩ Article dans une revue istex hal-01389037v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Designing Efficient Azobenzene and Azothiophene Nonlinear Optical Photochromes Titouan Jaunet-Lahary , Agisilaos Chantzis , Kathy J. Chen , Adele D. Laurent , Denis Jacquemin Journal of Physical Chemistry C, 2014, 118 (49), pp.28831-28841. ⟨10.1021/jp510581m⟩ Article dans une revue hal-01389018v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Photophysical Properties of Phenacylphenantridine Difluoroboranyls: Effect of Substituent and Double Benzannulation Anna Grabarz , Beata Jędrzejewska , Anna Zakrzewska , Robert Zaleśny , Adele D. Laurent , et al. Journal of Organic Chemistry, 2017, 82 (3), pp.1529 - 1537. ⟨10.1021/acs.joc.6b02732⟩ Article dans une revue hal-01625526v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Imidacloprid and thiacloprid neonicotinoids bind more favourably to cockroach than to honeybee alpha 6 nicotinic acetylcholine receptor: Insights from computational studies Balaji Selvam , Jérôme Graton , Adele D. Laurent , Zakaria Alamiddine , Monique Mathé-Allainmat , et al. Journal of Molecular Graphics and Modelling, 2015, 55, pp.1-12. ⟨10.1016/j.jmgm.2014.10.018⟩ Article dans une revue hal-01389003v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Photostable orange-red fluorescent unsymmetrical diketopyrrolopyrrole–BF 2 hybrids David Young , Mariusz Tasior , Adele D. Laurent , Łukasz Dobrzycki , Michał Cyrański , et al. Journal of Materials Chemistry C, 2020, 8 (23), pp.7708-7717. ⟨10.1039/D0TC01202E⟩ Article dans une revue hal-03006491v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Etude de phénomènes électroniques de macromolécules à l'aide de méthodes hybrides QM-MM Adèle Laurent Autre. Université Henri Poincaré - Nancy 1, 2010. Français. ⟨NNT : 2010NAN10075⟩ Thèse tel-01748648v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Theoretical spectroscopy of BASHY dyes Adele D. Laurent , Boris Le Guennic , Denis Jacquemin Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2016, 135 (7), pp.173. ⟨10.1007/s00214-016-1930-9⟩ Article dans une revue hal-01357407v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Direct and Indirect Effects of Dispersion Interactions on the Electric Properties of Weakly Bound Complexes Miroslav Medved , Simon Budzak , Adele D. Laurent , Denis Jacquemin Journal of Physical Chemistry A, 2015, 119 (12), pp.3112-3124. ⟨10.1021/acs.jpca.5b00842⟩ Article dans une revue hal-01389006v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Excited States of Ladder-Type pi-Conjugated Dyes with a Joint SOS-CIS(D) and PCM-TD-DFT Approach Siwar Chibani , Adele D. Laurent , Boris Le Guennic , Denis Jacquemin Journal of Physical Chemistry A, 2015, 119 (21, SI), pp.5417-5425. ⟨10.1021/jp509700c⟩ Article dans une revue hal-01389007v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Conformational Exploration of Two Peptides and Their Hybrid Polymer Conjugates: Potentialities As Self-Aggregating Materials Nurit Haspel , Adele D. Laurent , David Zanuy , Ruth Nussinov , Carlos Aleman , et al. Journal of Physical Chemistry B, 2012, 116 (48), pp.13941-13952. ⟨10.1021/jp3043363⟩ Article dans une revue hal-01389033v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Exploring Structural and Optical Properties of Fluorescent Proteins by Squeezing: Modeling High-Pressure Effects on the mStrawberry and mCherry Red Fluorescent Proteins Adele D. Laurent , Vladimir A. Mironov , Prem P. Chapagain , Alexander V. Nemukhin , Anna I. Krylov Journal of Physical Chemistry B, 2012, 116 (41), pp.12426-12440. ⟨10.1021/jp3060944⟩ Article dans une revue hal-01389032v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Binding of Sulfoxaflor to Aplysia californica -AChBP: Computational Insights from Multiscale Approaches Zakaria Alamiddine , Balaji Selvam , Jerome Graton , Adèle Laurent , Elodie Landagaray , et al. Journal of Chemical Information and Modeling, 2019, 59 (9), pp.3755-3769. ⟨10.1021/acs.jcim.9b00272⟩ Article dans une revue hal-02314990v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Computational simulations determining disulfonic stilbene derivative bioavailability within human serum albumin Adele D. Laurent , Titouan Jaunet-Lahary , Daniel Vercauteren , Fabrice Fleury , Adèle Laurent Physical Chemistry Chemical Physics, 2018, 20 (26), pp.18020 - 18030. ⟨10.1039/C8CP00704G⟩ Article dans une revue hal-01900698v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Performances of recently-proposed functionals for describing disulfide radical anions and similar systems Élise Dumont , Adele D. Laurent , Xavier Assfeld , Denis Jacquemin Chemical Physics Letters, 2011, 501 (4-6), pp.245-251. ⟨10.1016/j.cplett.2010.11.062⟩ Article dans une revue istex hal-01116173v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Photochromic properties of dithienylazoles and other conjugated diarylethenes Adele D. Laurent , Eric A. Perpete , Denis Jacquemin , Jean-Marie André Journal of Photochemistry and Photobiology A: Chemistry, 2007, 192 (2-3), pp.211-219. ⟨10.1016/j.jphotochem.2007.05.026⟩ Article dans une revue istex hal-01389041v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Modeling optical signatures and excited-state reactivities of substituted hydroxyphenylbenzoxazole (HBO) ESIPT dyes Ymene Houari , Azzam Charaf-Eddin , Adele D. Laurent , Julien Massue , Raymond Ziessel , et al. Physical Chemistry Chemical Physics, 2014, 16 (4), pp.1319-1321. ⟨10.1039/c3cp54703e⟩ Article dans une revue hal-01389023v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Investigation of ESIPT in a panel of chromophores presenting N-H center dot center dot center dot N intramolecular hydrogen bonds Pierre O. Hubin , Adele D. Laurent , Daniel P. Vercauteren , Denis Jacquemin Physical Chemistry Chemical Physics, 2014, 16 (46), pp.25288-25295. ⟨10.1039/c4cp03223c⟩ Article dans une revue hal-01389019v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Methodological keys for accurate pK(a)* simulations Ymene Houari , Denis Jacquemin , Adele D. Laurent Physical Chemistry Chemical Physics, 2013, 15 (28), pp.11875-11882. ⟨10.1039/c3cp50791b⟩ Article dans une revue hal-01389025v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Sterically Hindered 2‐(2’‐Hydroxyphenyl)benzoxazole (HBO) Emitters: Synthesis, Spectroscopic Studies, and Theoretical Calculations Timothée Stoerkler , Thibault Pariat , Adèle Laurent , Denis Jacquemin , Gilles Ulrich , et al. European Journal of Organic Chemistry, 2022, 2022 (30), pp.e202200661. ⟨10.1002/ejoc.202200661⟩ Article dans une revue hal-03853150v2	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Excited-State Intramolecular Proton Transfer Dyes with Dual-State Emission Properties: Concept, Examples and Applications Timothée Stoerkler , Thibault Pariat , Adèle Laurent , Denis Jacquemin , Gilles Ulrich , et al. Molecules, 2022, 27 (8), pp.2443. ⟨10.3390/molecules27082443⟩ Article dans une revue hal-03853146v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Modeling excited-state intramolecular proton transfer with TD-DFT Adele D. Laurent , Ymene Houari , Denis Jacquemin Abstracts of Papers of the American Chemical Society, 2014, 248 Article dans une revue hal-01389015v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Interplay between Dual-State and Aggregation-Induced Emission with ESIPT Scaffolds Containing Triphenylamine Substituents: Experimental and Theoretical Studies Timothée Stoerkler , Gilles Ulrich , Adèle Laurent , Denis Jacquemin , Julien Massue Journal of Organic Chemistry, 2023, 88 (13), pp.9225-9236. ⟨10.1021/acs.joc.3c00806⟩ Article dans une revue hal-04283010v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Theoretical insights on the antioxidant activity of edaravone free radical scavengers derivatives Jose P. Ceron-Carrasco , Helene M. Roy , Javier Cerezo , Denis Jacquemin , Adele D. Laurent Chemical Physics Letters, 2014, 599, pp.73-79. ⟨10.1016/j.cplett.2014.03.010⟩ Article dans une revue hal-01389014v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Modelling solvent effects on the absorption and emission spectra of constrained cyanines with both implicit and explicit QM/EFP models Siwar Chibani , Denis Jacquemin , Adele D. Laurent Computational and Theoretical Chemistry, 2014, 1040 (SI), pp.321-327. ⟨10.1016/j.comptc.2014.03.033⟩ Article dans une revue hal-01389012v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More

Filtrer vos résultats

Molecular features and toxicological properties of four common pesticides, acetamiprid, deltamethrin, chlorpyriphos and fipronil

Determining the most promising anchors for CuSCN: ab initio insights towards p-type DSSCs

First computational step towards the understanding of the antioxidant activity of the Phycocyanobilin:Ferredoxin Oxidoreductase in complex with biliverdin IX alpha

ESIPT or not ESIPT? Revisiting recent results on 2,1,3-benzothiadiazole under the TD-DFT light

Exploiting Light Interferences to Generate Micrometer‐High Superstructures from Monomeric Azo Materials with Extensive Orientational Mobility

Investigation of Phospholipase Cγ1 Interaction with SLP76 Using Molecular Modeling Methods for Identifying Novel Inhibitors

Spectral properties of self-assembled squaraine-tetralactam: a theoretical assessment

Designing Efficient Azobenzene and Azothiophene Nonlinear Optical Photochromes

Photophysical Properties of Phenacylphenantridine Difluoroboranyls: Effect of Substituent and Double Benzannulation

Imidacloprid and thiacloprid neonicotinoids bind more favourably to cockroach than to honeybee alpha 6 nicotinic acetylcholine receptor: Insights from computational studies

Photostable orange-red fluorescent unsymmetrical diketopyrrolopyrrole–BF 2 hybrids

Etude de phénomènes électroniques de macromolécules à l'aide de méthodes hybrides QM-MM

Theoretical spectroscopy of BASHY dyes

Direct and Indirect Effects of Dispersion Interactions on the Electric Properties of Weakly Bound Complexes

Excited States of Ladder-Type pi-Conjugated Dyes with a Joint SOS-CIS(D) and PCM-TD-DFT Approach

Conformational Exploration of Two Peptides and Their Hybrid Polymer Conjugates: Potentialities As Self-Aggregating Materials

Exploring Structural and Optical Properties of Fluorescent Proteins by Squeezing: Modeling High-Pressure Effects on the mStrawberry and mCherry Red Fluorescent Proteins

Binding of Sulfoxaflor to Aplysia californica -AChBP: Computational Insights from Multiscale Approaches

Computational simulations determining disulfonic stilbene derivative bioavailability within human serum albumin

Performances of recently-proposed functionals for describing disulfide radical anions and similar systems

Photochromic properties of dithienylazoles and other conjugated diarylethenes

Modeling optical signatures and excited-state reactivities of substituted hydroxyphenylbenzoxazole (HBO) ESIPT dyes

Investigation of ESIPT in a panel of chromophores presenting N-H center dot center dot center dot N intramolecular hydrogen bonds

Methodological keys for accurate pK(a)* simulations

Sterically Hindered 2‐(2’‐Hydroxyphenyl)benzoxazole (HBO) Emitters: Synthesis, Spectroscopic Studies, and Theoretical Calculations

Excited-State Intramolecular Proton Transfer Dyes with Dual-State Emission Properties: Concept, Examples and Applications

Modeling excited-state intramolecular proton transfer with TD-DFT

Interplay between Dual-State and Aggregation-Induced Emission with ESIPT Scaffolds Containing Triphenylamine Substituents: Experimental and Theoretical Studies

Theoretical insights on the antioxidant activity of edaravone free radical scavengers derivatives

Modelling solvent effects on the absorption and emission spectra of constrained cyanines with both implicit and explicit QM/EFP models